(3S)-2-(3-Sulfanylpropanoyl)-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C13H15NO3S
IUPAC Name (3s)-2-(3-sulfanylpropanoyl)-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
Molecular Mass 265.328 g·mol−1
Heat of Formation -475.4 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 309.47 Å 3
Surface Area 279.62 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-2-(3-mercapto-1-oxopropyl)-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
  • (3s)-2-(3-mercaptopropanoyl)-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
  • (3s)-2-(3-sulfanylpropanoyl)-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
InChIKey SBTLGJFPUKNYNC-NSHDSACASA-N
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